Review
Chemistry, Physical
Xiaofang Li, Zhou Li, Chen Chen, Zhifeng Ren, Cuiping Wang, Xingjun Liu, Qian Zhang, Shuo Chen
Summary: Phase diagrams have been used as a roadmap for materials research in various processes. CALPHAD provides theoretical guidance based on Gibbs energies, helping to design target materials and improve the consistency and accuracy of experiments. This study uses thermoelectric materials as an example to show how phase diagrams and thermodynamic information can be utilized in material design.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Materials Science, Multidisciplinary
Burcak Boztemur, Mubashir Mansoor, Faruk Kaya, Mantao Huang, Emre Tekoglu, M. Lutfi Ovecoglu, Ju Li, Duygu Agaogullari
Summary: By strain engineering, NdB6 can be made highly ductile, contrary to the belief that borides are always brittle. This study investigates the structural and mechanical properties of NdB6 and successfully synthesizes superplastic nanostructured NdB6 ceramic powders.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Physical
Md Shafiqul Islam, Shuo Wang, Adelaide M. Nolan, Yifei Mo
Summary: Solid ceramic proton conductors based on perovskite oxide materials are crucial for hydrogen-based energy devices. First-principles computation reveals that perovskites with B-site cations of lower oxidation state and smaller ionic radii exhibit lower barrier proton migration, while double perovskites with certain B-cation combinations can achieve high proton incorporation and fast proton diffusion simultaneously.
CHEMISTRY OF MATERIALS
(2021)
Article
Physics, Multidisciplinary
Rui-Qi Wang, Tian-Min Lei, Yue-Wen Fang
Summary: The rapid interest in low-dimensional materials is due to the need for nanoscale solid-state devices with unique properties. Complex transition metal oxide interface holds promise for electronic and spintronics devices. This study shows metal-insulator and ferromagnetic-antiferromagnetic transitions in monolayer MnO2 sandwiched into SrTiO3-based heterointerface systems through interface engineering. First-principles calculations show that metal-insulator and magnetic transitions in the monolayer MnO2 are independent of capping layer thickness. Monolayer MnO2 exhibits 100% spin-polarized two-dimensional electron gases and robust room temperature magnetism, making it a potential candidate for nanoscale spintronics applications.
Article
Thermodynamics
Vancho Kocevski, Jason T. Rizk, Michael W. D. Cooper, David A. Andersson, Joshua T. White, Christopher Matthews
Summary: This study determined the thermochemical details of fabricating uranium nitride (UN) using DFT and CALPHAD computational methods. The results showed that UN2 can be produced by ammonolysis of UF4, but under specific conditions. It was also found that the use of SiH4 gas did not significantly enhance the removal of fluorine.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2022)
Article
Chemistry, Physical
Bo Jin, Shuhong Liu, Kai Xu, Qiang Lu, Yong Du
Summary: Thermophysical properties are crucial for microstructure simulation in precipitation and solidification processes. In this study, the molar volume and surface tension of the Al-Cu-Ag ternary system were investigated using the CALPHAD approach and first-principles calculation. Based on experimental and theoretical data, thermophysical databases of molar volume and surface tension were constructed for the Al-Cu-Ag system, considering metastable phases. The surface tension of solution alloys could be predicted using the Butler equation with input of thermodynamic and thermophysical parameters, taking into account the excess molar volume. The results showed good agreement with experimental data and can be applied for simulating microstructure evolution.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Materials Science, Multidisciplinary
Hikari Shinya, Takaya Kubota, Yuichiro Tanaka, Masafumi Shirai
Summary: Dilute magnetic semiconductors (DMSs) have great potential in semiconductor spintronics applications, but research on other DMS systems is lacking. This study performed an exhaustive search for zincblende-type DMSs and discovered suitable (Al,Cr)P and (Al,Cr)As DMSs that maintained ferromagnetism at high temperatures. Monte Carlo simulation and random phase approximation were used to estimate the Curie temperature, and it was found that annealing conditions could modulate the density and size of magnetic nanoclusters, thereby controlling the Curie temperature.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Wei Yu, Yunxuan Zhou, Xiaoyu Chong, Yan Wei, Changyi Hu, Aimin Zhang, Jing Feng
Summary: By using first principles calculations and density functional theory, this study investigated the effect of 33 alloying elements on the ductility of dilute Ir-based alloys, finding that most alloying elements are difficult to dissolve in the Ir matrix. A composition-dependent elastic properties model for Ir-X binary alloys was constructed, which can describe the properties of Ir-based multicomponent alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
A. Sengupta
Summary: In this work, novel two-dimensional Janus Ni dichalcogenide materials were proposed and their feasibility, stability, electronic and optical properties were evaluated using ab-initio calculations. NiSSe, among the three materials proposed, exhibited the best energetic and dynamical stability with a metallic bandstructure dominated by the Ni-Se interaction. The optica properties of 2D NiSSe showed a broad spectrum optical response in the infrared, visible, and ultraviolet range.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Kai Xu, Keke Chang, Miao Yu, Dapeng Zhou, Yong Du, Liping Wang
Summary: The study establishes a thermodynamic dataset of the Al-Ni-Si-Y quaternary system using the CALPHAD approach, successfully designing NiSiAlY alloys that resist harsh marine salt-spray environments, meeting the requirements of excellent mechanical properties, high-temperature oxidation resistance, and corrosion resistance.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Thermodynamics
Jorge Paz Soldan Palma, XiaoYu Chong, Yi Wang, Shun-Li Shang, Zi-Kui Liu
Summary: The Yb-Sb binary system was thermodynamically described using the CALculations of PHAse Diagrams (CALPHAD) method, combining experimental data and first-principles calculations based on density functional theory (DFT). Two different pseudopotentials of Yb were compared in the DFT-based calculations, and the Yb_3 pseudopotential was used to calculate the phonon spectrum of the YbSb phase for subsequent prediction of its temperature dependent thermodynamic properties. The thermodynamic database included additional phases not considered in previous studies, and a solution model was used to describe short-range ordering behavior in the liquid phase. The results from the present thermodynamic model showed good agreement with thermochemical and phase equilibrium data.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Hao-Cheng Yang, Feng Lu, Hao-Nan Li, Chao Zhang, Seth B. Darling, Zhi-Kang Xu
Summary: Solar-driven evaporation process has great potentials to recover clean water and resources sustainably from various sources. This review focuses on the unique roles of membranes in solar evaporator construction and design, discussing the design principles of membrane materials and devices for different processes. Photothermal membranes fabrication strategies are introduced and the pursuit of optimal performance and advanced functions are discussed. The future of this field, including challenges and opportunities, is also forecasted.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Review
Materials Science, Multidisciplinary
Xudong Huai, Thao T. Tran
Summary: Noncentrosymmetric (NCS) materials have exciting functionalities such as nonlinear optical (NLO) responses and topological spin textures (skyrmions). The design strategies for NLO materials and magnetic skyrmions are connected in terms of atomic-scale precision, structural customization, and electronic tunability. However, a joint road map for navigating the chemical principles of NCS materials is still elusive.
ANNUAL REVIEW OF MATERIALS RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Hyunggeun Lee, Myung-Chul Jung, Dong Hyun David Lee, Myung Joon Han
Summary: Motivated by recent progress in passive radiative cooling, this study focused on material design for high reflectivity mirror components. Through electronic structure analysis, it was discovered that controlling the d-to-sp band transition is vital for achieving better reflection performance than pure silver. Two suggested approaches were electron doping through Cd alloying and using alkali metals, both showing improved reflectivity. This study offers valuable insights for designing better mirror materials and may encourage further theoretical and experimental investigations.
CURRENT APPLIED PHYSICS
(2023)
Review
Materials Science, Multidisciplinary
Kai Xu, Chengcheng Zhan, Ming Lou, Xuelian Xiao, Ruonan Zhou, Fangming Wang, Xiaofei Hu, Yuan Yuan, Keke Chang
Summary: Rare-earth elements, also known as industrial vitamins, are widely used in modern lives, especially in high-tech applications. Despite their close chemical similarities, these elements have different characteristics. The microalloying effect of rare-earth elements is crucial for improving the properties of materials, and the study of phase diagrams related to rare-earth elements is essential for the design and optimization of materials. However, the knowledge in this area is relatively scarce compared to commonly-used elements.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)